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Machine Learning of Quasiparticle Energies in Molecules and Clusters

[Image: see text] We present a Δ-machine learning approach for the prediction of GW quasiparticle energies (ΔMLQP) and photoelectron spectra of molecules and clusters, using orbital-sensitive representations (OSRs) based on molecular Cartesian coordinates in kernel ridge regression-based supervised...

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Detalles Bibliográficos
Autores principales: Çaylak, Onur, Baumeier, Björn
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8359011/
https://www.ncbi.nlm.nih.gov/pubmed/34314186
http://dx.doi.org/10.1021/acs.jctc.1c00520